1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate

C51H100N2O4S3 — CID 10485934

IUPAC1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate
SMILESCCCCCCCCCCCCCCSCC(=O)NCC(CNC(=O)CSCCCCCCCCCCCCCC)OC(=O)CSCCCCCCCCCCCCCC
InChIInChI=1S/C51H100N2O4S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-58-45-49(54)52-43-48(57-51(56)47-60-42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-53-50(55)46-59-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3,(H,52,54)(H,53,55)
InChIKeyFTNOGSCFRVNITR-UHFFFAOYSA-N
MW901.57 g/mol
LogP15.43
Rot. Bonds50

About 1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate

1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate (PubChem CID 10485934) has the molecular formula C51H100N2O4S3 and a molecular weight of 901.57 g/mol. Its IUPAC name is 1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate.

Molecular Properties

Compound Name1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate
PubChem CID10485934
Molecular FormulaC51H100N2O4S3
Molecular Weight901.57 g/mol
Exact Mass900.68
IUPAC Name1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate
SMILESCCCCCCCCCCCCCCSCC(=O)NCC(CNC(=O)CSCCCCCCCCCCCCCC)OC(=O)CSCCCCCCCCCCCCCC
InChIInChI=1S/C51H100N2O4S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-58-45-49(54)52-43-48(57-51(56)47-60-42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-53-50(55)46-59-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3,(H,52,54)(H,53,55)
InChIKeyFTNOGSCFRVNITR-UHFFFAOYSA-N
XLogP15.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.57
LogP ≤ 515.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxypropyl)-2-tetradecylsulfanylacetamide
CID 87966580
N-butyl-2-octylsulfanylacetamide
CID 4583267
1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate
CID 87967820
methyl 2-hexylsulfanylacetate
CID 12820437
[3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate
CID 10371612
propan-2-yl 2-butylsulfanylacetate
CID 60716789
tris[(2-hexadecylsulfanylacetyl)oxy]stannyl 2-hexadecylsulfanylacetate
CID 139725694
2-pentylsulfanylacetohydrazide
CID 107760927
N-butyl-2-(3-hydroxypropylsulfanyl)acetamide
CID 66127230
ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate
CID 60625559
2-(2-aminoethylsulfanyl)-N-pentylacetamide
CID 84556648
5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 82009881

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate?
The IUPAC name of 1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate (CID 10485934) is 1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate.
What is the SMILES notation for 1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate?
The canonical SMILES for 1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate is CCCCCCCCCCCCCCSCC(=O)NCC(CNC(=O)CSCCCCCCCCCCCCCC)OC(=O)CSCCCCCCCCCCCCCC.
What is the InChIKey of 1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate?
The InChIKey is FTNOGSCFRVNITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H100N2O4S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-58-45-49(54)52-43-48(57-51(56)47-60-42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-53-50(55)46-59-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3,(H,52,54)(H,53,55).
What are the key properties of 1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate?
1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate has a molecular weight of 901.57 g/mol, XLogP of 15.43, 50 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2-tetradecylsulfanylacetyl)amino]propan-2-yl 2-tetradecylsulfanylacetate is sourced from PubChem (CID 10485934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).